Coarse Grained MD Simulation of Bulk and Interfacial Behavior of Mixture of CTAB/SDS Surfactants

22 August 2023, Version 1
This content is a preprint and has not undergone peer review at the time of posting.


This is simulation study on corrosion inhibition by surfactants via micelle formation and deposition on Iron (Fe) surfaces. Mainly focused on CTAB/SDS mixtures in aqueous solution at varying concentrations. Micelle properties, including size, shape, aggregation number, cluster size, and surfactant diffusion, were calculated and validated with experimental data. The coarse-grained Fe surface was modeled and validated against experimental water contact-angle data. Subsequently, the deposition of CTAB/SDS mixtures on the Fe surface and air-water interface was studied systematically. We found that the relative ratio of CTAB/SDS in the solution directly influences surfactant deposition behavior, which might impact the corrosion inhibition efficiency.


Molecular dynamics
Surfactant-surface interactions
Corrosion Inhibitors
Coarse-grained Simulations
MARTINI force field models


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